Home > Compound List > Compound details
 molecular structure
click picture or here to close

methyl 7-oxo-3-[2-(phenylsulfanyl)acetyl]-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

ChemBase ID: 341042
Molecular Formular: C25H26N2O5S2
Molecular Mass: 498.61434
Monoisotopic Mass: 498.12831394
SMILES and InChIs

SMILES:
c12c(c(cc(=O)n1CCN(C(=O)CSc1ccccc1)CC2)OCCc1cscc1)C(=O)OC
Canonical SMILES:
COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(CC2)C(=O)CSc1ccccc1
InChI:
InChI=1S/C25H26N2O5S2/c1-31-25(30)24-20-7-10-26(23(29)17-34-19-5-3-2-4-6-19)11-12-27(20)22(28)15-21(24)32-13-8-18-9-14-33-16-18/h2-6,9,14-16H,7-8,10-13,17H2,1H3
InChIKey:
WLTWFCHBJBSTRY-UHFFFAOYSA-N

Cite this record

CBID:341042 http://www.chembase.cn/molecule-341042.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 7-oxo-3-[2-(phenylsulfanyl)acetyl]-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
IUPAC Traditional name
methyl 7-oxo-3-[2-(phenylsulfanyl)acetyl]-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
Synonyms
methyl 7-oxo-3-[(phenylthio)acetyl]-9-[2-(3-thienyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13964983 external link Add to cart
Data Source Data ID Price
ChemBridge
13964983 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 18.831455  H Acceptors
H Donor LogD (pH = 5.5) 2.5329058 
LogD (pH = 7.4) 2.5329058  Log P 2.5329058 
Molar Refractivity 135.4898 cm3 Polarizability 51.134575 Å3
Polar Surface Area 76.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.66  LOG S -5.2 
Polar Surface Area 77.84 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle